Crystallography Open Database

Information card for entry 1548487

Preview

Coordinates	1548487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H72 Br4 N4 Ni2 O2
Calculated formula	C90 H72 Br4 N4 Ni2 O2
SMILES	[Br]1[Ni]2(Br)([Br][Ni]31(Br)[O]=n1c(C=[N]3c3c(cc(cc3C(c3ccccc3)c3ccccc3)C)C(c3ccccc3)c3ccccc3)cccc1c1ccccc1)[O]=n1c(C=[N]2c2c(cc(cc2C(c2ccccc2)c2ccccc2)C)C(c2ccccc2)c2ccccc2)cccc1c1ccccc1
Title of publication	Ethylene Polymerization and Copolymerization Using Nickel 2-Iminopyridine-N-oxide Catalysts: Modulation of Polymer Molecular Weights and Molecular-Weight Distributions
Authors of publication	Zou, Chen; Dai, Shengyu; Chen, Changle
Journal of publication	Macromolecules
Year of publication	2017
a	11.8392 ± 0.0009 Å
b	14.1257 ± 0.0012 Å
c	14.3685 ± 0.0013 Å
α	90.924 ± 0.001°
β	102.292 ± 0.002°
γ	113.08 ± 0.003°
Cell volume	2146.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2193
Residual factor for significantly intense reflections	0.1567
Weighted residual factors for significantly intense reflections	0.3638
Weighted residual factors for all reflections included in the refinement	0.4024
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204372 (current)	2017-12-20	cif/ Adding structures of 1548487 via cif-deposit CGI script.	1548487.cif